7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene

C26H16S24 — CID 129136485

IUPAC7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(SC(=C7SC(SC)=C(SC)S7)S6)S4)S5)S2)S3)S1
InChIInChI=1S/C26H16S24/c1-27-7-8(28-2)36-15(35-7)19-43-23-24(44-19)48-21(47-23)17-39-11-12(40-17)32-6-34-14-13(33-5-31-11)41-18(42-14)22-49-25-26(50-22)46-20(45-25)16-37-9(29-3)10(30-4)38-16/h5-6H2,1-4H3
InChIKeyMHUHGBYJHPBWRJ-UHFFFAOYSA-N
MW1098.02 g/mol
LogP19.41
Rot. Bonds4

About 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene

7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene (PubChem CID 129136485) has the molecular formula C26H16S24 and a molecular weight of 1098.02 g/mol. Its IUPAC name is 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene.

Molecular Properties

Compound Name7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
PubChem CID129136485
Molecular FormulaC26H16S24
Molecular Weight1098.02 g/mol
Exact Mass1095.45
IUPAC Name7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(SC(=C7SC(SC)=C(SC)S7)S6)S4)S5)S2)S3)S1
InChIInChI=1S/C26H16S24/c1-27-7-8(28-2)36-15(35-7)19-43-23-24(44-19)48-21(47-23)17-39-11-12(40-17)32-6-34-14-13(33-5-31-11)41-18(42-14)22-49-25-26(50-22)46-20(45-25)16-37-9(29-3)10(30-4)38-16/h5-6H2,1-4H3
InChIKeyMHUHGBYJHPBWRJ-UHFFFAOYSA-N
XLogP19.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.02
LogP ≤ 519.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The IUPAC name of 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene (CID 129136485) is 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene.
What is the SMILES notation for 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The canonical SMILES for 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene is CSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(SC(=C7SC(SC)=C(SC)S7)S6)S4)S5)S2)S3)S1.
What is the InChIKey of 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The InChIKey is MHUHGBYJHPBWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16S24/c1-27-7-8(28-2)36-15(35-7)19-43-23-24(44-19)48-21(47-23)17-39-11-12(40-17)32-6-34-14-13(33-5-31-11)41-18(42-14)22-49-25-26(50-22)46-20(45-25)16-37-9(29-3)10(30-4)38-16/h5-6H2,1-4H3.
What are the key properties of 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene has a molecular weight of 1098.02 g/mol, XLogP of 19.41, 4 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-bis[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene is sourced from PubChem (CID 129136485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).